Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070371

Structure

InChI Key FITQCDWGUKECBJ-UHFFFAOYSA-N
Smiles CC(C)(C)CC(C)(C)c1ccc(OCCOCCCl)cc1
InChI
InChI=1S/C18H29ClO2/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9H,10-14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H29Cl1O2
Molecular Weight 312.19
AlogP 5.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 65925-28-2
NORMAN SUSDAT
PubChem 105232
ChemSpider 94927.0